ABSTRACT
C2v Molecules.............................................................................. 373 25.5 Effect of Other Perturbation Parameters.................................................. 374 25.6 Conclusion and Prospects ........................................................................ 374 Acknowledgments................................................................................................. 375 References ............................................................................................................. 375
In the past decade, conceptual density functional theory (DFT) has been of considerable interest to the community of computational chemists [1-3]. Recently, the area has been extensively reviewed by Geerlings et al. [4]. The energy and electron density of an atom or a molecule contain the information on stability and reactivity, respectively. Hence, the behavior of electron density and its variation with respect to the perturbations can reveal many interesting features concerning the reactivity pattern of the atomic and molecular systems [5-8]. Due to small perturbations, the electron density of the interacting systems will be redistributed and hence, would signify the reactivity pattern. Therefore, it is important to study such external field perturbations on the energy and electron density as they would enrich us with the knowledge of the interaction of a molecule with the external field. The derivatives of the energy and electron density with respect to the number of electrons collectively form the set of reactivity descriptors. These offer
satisfactory information about the stability and reactivity of the molecular systems under external perturbation.
